OpenRaiser/Intern-Atlas huggingface dataset:
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
Venue: arXiv cs.LG 2026
Year: 2026

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for achieving accuracy beyond DFT and for predicting properties that closely align with experiment. It is known as the ''gold standard'' of quantum chemistry. Unfortunately, the high computational cost of CC limits its widespread applicability. In this work, we present the Molecular Orbital Learning (MōLe) architecture, an equivariant machine learning model that directly predicts CC's core mathematical objects, the excitation amplitudes, from the mean-field Hartree-Fock molecular orbitals as inputs. We test various aspects of our model and demonstrate its remarkable data efficiency and out-of-distribution generalization to larger molecules and off-equilibrium geometries, despite being trained only on small equilibrium geometries. Finally, we also examine its ability to reduce the number of cycles required to converge CC calculations. MōLe can set the foundations for high-accuracy wavefunction-based ML architectures to accelerate molecular design and complement force-field approaches.
The Truthfulness Spectrum Hypothesis
Venue: arXiv cs.LG 2026
Year: 2026

Large language models (LLMs) have been reported to linearly encode truthfulness, yet recent work questions this finding's generality. We reconcile these views with the truthfulness spectrum hypothesis: the representational space contains directions ranging from broadly domain-general to narrowly domain-specific. To test this hypothesis, we systematically evaluate probe generalization across five truth types (definitional, empirical, logical, fictional, and ethical), sycophantic and expectation-inverted lying, and existing honesty benchmarks. Linear probes generalize well across most domains but fail on sycophantic and expectation-inverted lying. Yet training on all domains jointly recovers strong performance, confirming that domain-general directions exist despite poor pairwise transfer. The geometry of probe directions explains these patterns: Mahalanobis cosine similarity between probes near-perfectly predicts cross-domain generalization (R^2=0.98). Concept-erasure methods further isolate truth directions that are (1) domain-general, (2) domain-specific, or (3) shared only across particular domain subsets. Causal interventions reveal that domain-specific directions steer more effectively than domain-general ones. Finally, post-training reshapes truth geometry, pushing sycophantic lying further from other truth types, suggesting a representational basis for chat models' sycophantic tendencies. Together, our results support the truthfulness spectrum hypothesis: truth directions of varying generality coexist in representational space, with post-training reshaping their geometry. Code for all experiments is provided in https://github.com/zfying/truth_spec.
PhantomRun: Auto Repair of Compilation Errors in Embedded Open Source Software
Venue: arXiv cs.SE 2026
Year: 2026

Continuous Integration (CI) pipelines for embedded software sometimes fail during compilation, consuming significant developer time for debugging. We study four major open-source embedded system projects, spanning over 4000 build failures from the project's CI runs. We find that hardware dependencies account for the majority of compilation failures, followed by syntax errors and build-script issues. Most repairs need relatively small changes, making automated repair potentially suitable as long as the diverse setups and lack of test data can be handled. In this paper, we present PhantomRun, an automated framework that leverages large language models (LLMs) to generate and validate fixes for CI compilation failures. The framework addresses the challenge of diverse build infrastructures and tool chains across embedded system projects by providing an adaptation layer for GitHub Actions and GitLab CI and four different build systems. PhantomRun utilizes build logs, source code, historical fixes, and compiler error messages to synthesize fixes using LLMs. Our evaluations show that PhantomRun successfully repairs up to 45% of CI compilation failures across the targeted projects, demonstrating the viability of LLM-based repairs for embedded-system CI pipelines.
No One Size Fits All: QueryBandits for Hallucination Mitigation
Venue: arXiv cs.CL 2026
Year: 2026

Advanced reasoning capabilities in Large Language Models (LLMs) have led to more frequent hallucinations; yet most mitigation work focuses on open-source models for post-hoc detection and parameter editing. The dearth of studies focusing on hallucinations in closed-source models is especially concerning, as they constitute the vast majority of models in institutional deployments. We introduce QueryBandits, a model-agnostic contextual bandit framework that adaptively learns online to select the optimal query-rewrite strategy by leveraging an empirically validated and calibrated reward function. Across 16 QA scenarios, our top QueryBandit (Thompson Sampling) achieves an 87.5% win rate over a No-Rewrite baseline and outperforms zero-shot static policies (e.g., Paraphrase or Expand) by 42.6% and 60.3%, respectively. Moreover, all contextual bandits outperform vanilla bandits across all datasets, with higher feature variance coinciding with greater variance in arm selection. This substantiates our finding that there is no single rewrite policy optimal for all queries. We also discover that certain static policies incur higher cumulative regret than No-Rewrite, indicating that an inflexible query-rewriting policy can worsen hallucinations. Thus, learning an online policy over semantic features with QueryBandits can shift model behavior purely through forward-pass mechanisms, enabling its use with closed-source models and bypassing the need for retraining or gradient-based adaptation.
BiRQA: Bidirectional Robust Quality Assessment for Images
Venue: arXiv cs.CV 2026
Year: 2026

Full-Reference image quality assessment (FR IQA) is important for image compression, restoration and generative modeling, yet current neural metrics remain slow and vulnerable to adversarial perturbations. We present BiRQA, a compact FR IQA metric model that processes four fast complementary features within a bidirectional multiscale pyramid. A bottom-up attention module injects fine-scale cues into coarse levels through an uncertainty-aware gate, while a top-down cross-gating block routes semantic context back to high resolution. To enhance robustness, we introduce Anchored Adversarial Training, a theoretically grounded strategy that uses clean "anchor" samples and a ranking loss to bound pointwise prediction error under attacks. On five public FR IQA benchmarks BiRQA outperforms or matches the previous state of the art (SOTA) while running ~3x faster than previous SOTA models. Under unseen white-box attacks it lifts SROCC from 0.30-0.57 to 0.60-0.84 on KADID-10k, demonstrating substantial robustness gains. To our knowledge, BiRQA is the only FR IQA model combining competitive accuracy with real-time throughput and strong adversarial resilience.
3DSPA: A 3D Semantic Point Autoencoder for Evaluating Video Realism
Venue: arXiv cs.CV 2026
Year: 2026

AI video generation is evolving rapidly. For video generators to be useful for applications ranging from robotics to film-making, they must consistently produce realistic videos. However, evaluating the realism of generated videos remains a largely manual process -- requiring human annotation or bespoke evaluation datasets which have restricted scope. Here we develop an automated evaluation framework for video realism which captures both semantics and coherent 3D structure and which does not require access to a reference video. Our method, 3DSPA, is a 3D spatiotemporal point autoencoder which integrates 3D point trajectories, depth cues, and DINO semantic features into a unified representation for video evaluation. 3DSPA models how objects move and what is happening in the scene, enabling robust assessments of realism, temporal consistency, and physical plausibility. Experiments show that 3DSPA reliably identifies videos which violate physical laws, is more sensitive to motion artifacts, and aligns more closely with human judgments of video quality and realism across multiple datasets. Our results demonstrate that enriching trajectory-based representations with 3D semantics offers a stronger foundation for benchmarking generative video models, and implicitly captures physical rule violations. The code and pretrained model weights will be available at https://github.com/TheProParadox/3dspa_code.
Efficient Interview Scheduling for Stable Matching
Venue: arXiv cs.GT 2026
Year: 2026

The study of stable matchings usually relies on the assumption that agents' preferences over the opposite side are complete and known. In many real markets, however, preferences might be uncertain and revealed only through costly interactions such as interviews. We show how to reach interim-stable matchings, under which all matched pairs must have interviewed and agents use expected utilities whenever true values remain unknown, while minimizing both the expected number of interviews and the expected number of interview rounds. We introduce two adaptive algorithms that produce interim-stable matchings: one operates sequentially, and another is a hybrid algorithm that begins by scheduling some interviews in parallel and continues sequentially. Focusing on cases where agents are ex-ante indifferent between agents on the other side, we show that the sequential algorithm performs 2 interviews per agent in expectation. We complement this by showing that any algorithm that performs less than 2 interviews per agent, does not always guarantee interim-stability. We also demonstrate that the hybrid algorithm requires only polylogarithmic expected number of rounds, while still performing only about 2 interviews per agent in expectation. Additionally, the interviews scheduled by our algorithms guarantee an interim-stable matching when Deferred-Acceptance is run after all interviews are completed.
Three Concrete Challenges and Two Hopes for the Safety of Unsupervised Elicitation
Venue: arXiv cs.LG 2026
Year: 2026

To steer language models towards truthful outputs on tasks which are beyond human capability, previous work has suggested training models on easy tasks to steer them on harder ones (easy-to-hard generalization), or using unsupervised training algorithms to steer models with no external labels at all (unsupervised elicitation). Although techniques from both paradigms have been shown to improve model accuracy on a wide variety of tasks, we argue that the datasets used for these evaluations could cause overoptimistic evaluation results. Unlike many real-world datasets, they often (1) have no features with more salience than truthfulness, (2) have balanced training sets, and (3) contain only data points to which the model can give a well-defined answer. We construct datasets that lack each of these properties to stress-test a range of standard unsupervised elicitation and easy-to-hard generalization techniques. We find that no technique reliably performs well on any of these challenges. We also study ensembling and combining easy-to-hard and unsupervised techniques, and find they only partially mitigate performance degradation due to these challenges. We believe that overcoming these challenges should be a priority for future work on unsupervised elicitation.
Markets are competitive if and only if P != NP
Venue: arXiv cs.GT 2026
Year: 2026

I prove that competitive market outcomes require computational intractability. If P = NP, firms can efficiently solve the collusion detection problem, identifying deviations from cooperative agreements in complex, noisy markets and thereby making collusion sustainable as an equilibrium. If P != NP, the collusion detection problem is computationally infeasible for markets satisfying a natural instance-hardness condition on their demand structure, rendering punishment threats non-credible and collusion unstable. Combined with Maymin (2011), who proved that market efficiency requires P = NP, this yields a fundamental impossibility: markets can be informationally efficient or competitive, but not both. Artificial intelligence, by expanding firms' computational capabilities, is pushing markets from the competitive regime toward the collusive regime, explaining the empirical emergence of algorithmic collusion without explicit coordination.
CREDIT: Certified Ownership Verification of Deep Neural Networks Against Model Extraction Attacks
Venue: arXiv cs.LG 2026
Year: 2026

Machine Learning as a Service (MLaaS) has emerged as a widely adopted paradigm for providing access to deep neural network (DNN) models, enabling users to conveniently leverage these models through standardized APIs. However, such services are highly vulnerable to Model Extraction Attacks (MEAs), where an adversary repeatedly queries a target model to collect input-output pairs and uses them to train a surrogate model that closely replicates its functionality. While numerous defense strategies have been proposed, verifying the ownership of a suspicious model with strict theoretical guarantees remains a challenging task. To address this gap, we introduce CREDIT, a certified ownership verification against MEAs. Specifically, we employ mutual information to quantify the similarity between DNN models, propose a practical verification threshold, and provide rigorous theoretical guarantees for ownership verification based on this threshold. We extensively evaluate our approach on several mainstream datasets across different domains and tasks, achieving state-of-the-art performance. Our implementation is publicly available at: https://github.com/LabRAI/CREDIT.
PreScience: A Benchmark for Forecasting Scientific Contributions
Venue: arXiv cs.AI 2026
Year: 2026

Can AI systems trained on the scientific record up to a fixed point in time forecast the scientific advances that follow? Such a capability could help researchers identify collaborators and impactful research directions, and anticipate which problems and methods will become central next. We introduce PreScience -- a scientific forecasting benchmark that decomposes the research process into four interdependent generative tasks: collaborator prediction, prior work selection, contribution generation, and impact prediction. PreScience is a carefully curated dataset of 98K recent AI-related research papers, featuring disambiguated author identities, temporally aligned scholarly metadata, and a structured graph of companion author publication histories and citations spanning 502K total papers. We develop baselines and evaluations for each task, including LACERScore, a novel LLM-based measure of contribution similarity that outperforms previous metrics and approximates inter-annotator agreement. We find substantial headroom remains in each task -- e.g. in contribution generation, frontier LLMs achieve only moderate similarity to the ground-truth (GPT-5, averages 5.6 on a 1-10 scale). When composed into a 12-month end-to-end simulation of scientific production, the resulting synthetic corpus is systematically less diverse and less novel than human-authored research from the same period.
Prior-Agnostic Incentive-Compatible Exploration
Venue: arXiv cs.GT 2026
Year: 2026

In bandit settings, optimizing long-term regret metrics requires exploration, which corresponds to sometimes taking myopically sub-optimal actions. When a long-lived principal merely recommends actions to be executed by a sequence of different agents (as in an online recommendation platform) this provides an incentive misalignment: exploration is "worth it" for the principal but not for the agents. Prior work studies regret minimization under the constraint of Bayesian Incentive-Compatibility in a static stochastic setting with a fixed and common prior shared amongst the agents and the algorithm designer. We show that (weighted) swap regret bounds on their own suffice to cause agents to faithfully follow forecasts in an approximate Bayes Nash equilibrium, even in dynamic environments in which agents have conflicting prior beliefs and the mechanism designer has no knowledge of any agents beliefs. To obtain these bounds, it is necessary to assume that the agents have some degree of uncertainty not just about the rewards, but about their arrival time -- i.e. their relative position in the sequence of agents served by the algorithm. We instantiate our abstract bounds with concrete algorithms for guaranteeing adaptive and weighted regret in bandit settings.
Hybrid LLM-Embedded Dialogue Agents for Learner Reflection: Designing Responsive and Theory-Driven Interactions
Venue: arXiv cs.HC 2026
Year: 2026

Dialogue systems have long supported learner reflections, with theoretically grounded, rule-based designs offering structured scaffolding but often struggling to respond to shifts in engagement. Large Language Models (LLMs), in contrast, can generate context-sensitive responses but are not informed by decades of research on how learning interactions should be structured, raising questions about their alignment with pedagogical theories. This paper presents a hybrid dialogue system that embeds LLM responsiveness within a theory-aligned, rule-based framework to support learner reflections in a culturally responsive robotics summer camp. The rule-based structure grounds dialogue in self-regulated learning theory, while the LLM decides when and how to prompt deeper reflections, responding to evolving conversation context. We analyze themes across dialogues to explore how our hybrid system shaped learner reflections. Our findings indicate that LLM-embedded dialogues supported richer learner reflections on goals and activities, but also introduced challenges due to repetitiveness and misalignment in prompts, reducing engagement.
Strategy-Supervised Autonomous Laparoscopic Camera Control via Event-Driven Graph Mining
Venue: arXiv cs.RO 2026
Year: 2026

Autonomous laparoscopic camera control must maintain a stable and safe surgical view under rapid tool-tissue interactions while remaining interpretable to surgeons. We present a strategy-grounded framework that couples high-level vision-language inference with low-level closed-loop control. Offline, raw surgical videos are parsed into camera-relevant temporal events (e.g., interaction, working-distance deviation, and view-quality degradation) and structured as attributed event graphs. Mining these graphs yields a compact set of reusable camera-handling strategy primitives, which provide structured supervision for learning. Online, a fine-tuned Vision-Language Model (VLM) processes the live laparoscopic view to predict the dominant strategy and discrete image-based motion commands, executed by an IBVS-RCM controller under strict safety constraints; optional speech input enables intuitive human-in-the-loop conditioning. On a surgeon-annotated dataset, event parsing achieves reliable temporal localization (F1-score 0.86), and the mined strategies show strong semantic alignment with expert interpretation (cluster purity 0.81). Extensive ex vivo experiments on silicone phantoms and porcine tissues demonstrate that the proposed system outperforms junior surgeons in standardized camera-handling evaluations, reducing field-of-view centering error by 35.26% and image shaking by 62.33%, while preserving smooth motion and stable working-distance regulation.
ActionEngine: From Reactive to Programmatic GUI Agents via State Machine Memory
Venue: arXiv cs.AI 2026
Year: 2026

Existing Graphical User Interface (GUI) agents operate through step-by-step calls to vision language models--taking a screenshot, reasoning about the next action, executing it, then repeating on the new page--resulting in high costs and latency that scale with the number of reasoning steps, and limited accuracy due to no persistent memory of previously visited pages. We propose ActionEngine, a training-free framework that transitions from reactive execution to programmatic planning through a novel two-agent architecture: a Crawling Agent that constructs an updatable state-machine memory of the GUIs through offline exploration, and an Execution Agent that leverages this memory to synthesize complete, executable Python programs for online task execution. To ensure robustness against evolving interfaces, execution failures trigger a vision-based re-grounding fallback that repairs the failed action and updates the memory. This design drastically improves both efficiency and accuracy: on Reddit tasks from the WebArena benchmark, our agent achieves 95% task success with on average a single LLM call, compared to 66% for the strongest vision-only baseline, while reducing cost by 11.8x and end-to-end latency by 2x. Together, these components yield scalable and reliable GUI interaction by combining global programmatic planning, crawler-validated action templates, and node-level execution with localized validation and repair.
FAST-Prefill: FPGA Accelerated Sparse Attention for Long Context LLM Prefill
Venue: arXiv cs.AR 2026
Year: 2026

In long-context large language model (LLM) inference, the prefill stage dominates computation due to self-attention over the complete input context. Sparse attention significantly reduces self-attention computation by limiting each token's interactions to a subset of tokens. The attention sparsity pattern varies across input prompts, and within a prompt, each attention head can follow a distinct pattern. This makes attention sparsity dynamic. The requirement of generating the sparsity pattern, combined with limited data reuse in attention, shifts the prefill compute to being memory-bound. This, in addition to the huge energy requirements for long-context inference on GPU, motivates FPGAs as good candidates for accelerating dynamic long-context inference. To tackle these challenges, we propose FAST-Prefill, the first FPGA accelerator for long-context prefill-stage inference with dynamic sparse attention. To efficiently generate sparse indices, we propose a \textit{fused pipeline unit with a memory-aware execution order} to reduce large tensors and irregular memory accesses. To reduce off-chip memory traffic for accessing the KV cache, we utilize the memory hierarchy to design a \textit{liveness-driven, dual-tier cache}. For high-throughput matrix multiplication, we design a \textit{hybrid Matrix Processing Unit (MPU)} with DSPs and bit-plane decomposition using LUTs. We implement FAST-Prefill on Alveo U280 and evaluate it on the Llama and Qwen models (batch size = 1) for context lengths ranging from 4K to 128K tokens. We demonstrate an average speedup of up to 2.5$\times$ in TTFT and 4.5$\times$ improvement in energy efficiency over GPU implementation on Nvidia A5000 GPU.